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Ligand

NameCHEMBL217049
Molecular formulaC65H106N20O14
IUPAC name(3S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Molecular weight1391.69
Hydrogen bond acceptor19
Hydrogen bond donor19
XlogP-4.6
SynonymsBDBM50051173
Inchi KeyATQGWVKUEJVILJ-NNCQYVRSSA-N
Inchi IDInChI=1S/C65H106N20O14/c1-5-38(4)53(62(98)81-46(21-14-30-75-65(72)73)63(99)85-31-15-22-50(85)61(97)78-43(54(69)90)18-9-11-27-66)84-58(94)45(20-13-29-74-64(70)71)79-57(93)44(19-10-12-28-67)80-59(95)47(32-37(2)3)83-60(96)48(34-39-16-7-6-8-17-39)77-51(87)36-76-56(92)49(35-52(88)89)82-55(91)42(68)33-40-23-25-41(86)26-24-40/h6-8,16-17,23-26,37-38,42-50,53,86H,5,9-15,18-22,27-36,66-68H2,1-4H3,(H2,69,90)(H,76,92)(H,77,87)(H,78,97)(H,79,93)(H,80,95)(H,81,98)(H,82,91)(H,83,96)(H,84,94)(H,88,89)(H4,70,71,74)(H4,72,73,75)/t38-,42-,43+,44-,45-,46-,47-,48-,49-,50+,53-/m0/s1
PubChem CID44269750
ChEMBLCHEMBL217049
IUPHARN/A
BindingDB50051173
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14218Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
14217Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
14219Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
14216Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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